tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate

C26H36N2O4 — CID 163461425

IUPACtert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate
SMILESCOc1ccc2c(C)cc(=O)n(CCC34CCN(C(=O)OC(C)(C)C)CCCC3C4)c2c1
InChIInChI=1S/C26H36N2O4/c1-18-15-23(29)28(22-16-20(31-5)8-9-21(18)22)14-11-26-10-13-27(12-6-7-19(26)17-26)24(30)32-25(2,3)4/h8-9,15-16,19H,6-7,10-14,17H2,1-5H3
InChIKeyBOXFZLXXGOIJLL-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate

tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate (PubChem CID 163461425) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate
PubChem CID163461425
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate
SMILESCOc1ccc2c(C)cc(=O)n(CCC34CCN(C(=O)OC(C)(C)C)CCCC3C4)c2c1
InChIInChI=1S/C26H36N2O4/c1-18-15-23(29)28(22-16-20(31-5)8-9-21(18)22)14-11-26-10-13-27(12-6-7-19(26)17-26)24(30)32-25(2,3)4/h8-9,15-16,19H,6-7,10-14,17H2,1-5H3
InChIKeyBOXFZLXXGOIJLL-UHFFFAOYSA-N
XLogP5.14
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate with MolForge

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Related Compounds

1-(2-hydroxyethyl)-7-methoxy-4-methylquinolin-2-one
CID 59398402
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
ethyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]piperazine-2-carboxylate
CID 59398295
tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl 4-hydroxy-4-[2-(2-hydroxyethyl)-5-methoxyphenyl]piperidine-1-carboxylate
CID 170109914
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 71507489
tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 101159302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate (CID 163461425) is tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate is COc1ccc2c(C)cc(=O)n(CCC34CCN(C(=O)OC(C)(C)C)CCCC3C4)c2c1.
What is the InChIKey of tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate?
The InChIKey is BOXFZLXXGOIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18-15-23(29)28(22-16-20(31-5)8-9-21(18)22)14-11-26-10-13-27(12-6-7-19(26)17-26)24(30)32-25(2,3)4/h8-9,15-16,19H,6-7,10-14,17H2,1-5H3.
What are the key properties of tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate?
tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)ethyl]-4-azabicyclo[6.1.0]nonane-4-carboxylate is sourced from PubChem (CID 163461425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).